论文部分内容阅读
利用改进计算的含溶质晶胞的点阵常数对Cu-Cr晶胞的相空间价电子结构进行计算,并在此基础上定义了表征合金相性能的相结构因子nN、F、nA和ρLv。计算结果表明:合金元素Cr的溶入后,Cu-Cr混合晶胞的nN和F为3413和55.7268,相比纯铜晶胞有了极大幅度的极高,从而使合金的稳定性大大增强;同时最强键共用电子对数nA由0.3754增加至0.4912,大大强化了铜基体;但表征合金导电性的ρLv有所下降。计算结果及理论分析与实际相吻合,从而从价电子结构层次解释了合金宏观层面所表现出的性能。
The phase space valence electron structure of Cu-Cr unit cell was calculated by using the improved lattice constant of solute cell, and the phase structure factors nN, F, nA and ρLv were characterized. The results show that after the alloying element Cr is dissolved, the nN and F of the Cu-Cr mixed unit cell are 3413 and 55.7268, which are greatly increased compared with the pure unit cell of CU, so that the stability of the alloy is greatly enhanced ; At the same time, the strongest bond shared electron logarithm nA increased from 0.3754 to 0.4912, which greatly strengthened the copper matrix; however, the ρLv characterizing the conductivity of the alloy decreased. The calculated results and theoretical analysis are in good agreement with the actual ones, so that the performance of the alloys at macro level is explained from the valence electron structure level.